About [2-chloro-5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine
[2-chloro-5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine (PubChem CID 86658444) has the molecular formula C17H11Cl3F4N2O
and a molecular weight of 441.64 g/mol. Its IUPAC name is [2-chloro-5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine.
Molecular Properties
| Compound Name | [2-chloro-5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine |
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| PubChem CID | 86658444 |
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| Molecular Formula | C17H11Cl3F4N2O |
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| Molecular Weight | 441.64 g/mol |
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| Exact Mass | 439.99 |
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| IUPAC Name | [2-chloro-5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine |
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| SMILES | NCc1cc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)ccc1Cl |
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| InChI | InChI=1S/C17H11Cl3F4N2O/c18-11-2-1-8(3-9(11)7-25)14-6-16(27-26-14,17(22,23)24)10-4-12(19)15(21)13(20)5-10/h1-5H,6-7,25H2 |
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| InChIKey | MXMLHUKJCVCHEH-UHFFFAOYSA-N |
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| XLogP | 5.83 |
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| TPSA | 47.61 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 27 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 441.64 |
| LogP ≤ 5 | 5.83 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-chloro-5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine?
The IUPAC name of [2-chloro-5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine (CID 86658444) is [2-chloro-5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine.
What is the SMILES notation for [2-chloro-5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine?
The canonical SMILES for [2-chloro-5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine is NCc1cc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)ccc1Cl.
What is the InChIKey of [2-chloro-5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine?
The InChIKey is MXMLHUKJCVCHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl3F4N2O/c18-11-2-1-8(3-9(11)7-25)14-6-16(27-26-14,17(22,23)24)10-4-12(19)15(21)13(20)5-10/h1-5H,6-7,25H2.
What are the key properties of [2-chloro-5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine?
[2-chloro-5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine has a molecular weight of 441.64 g/mol, XLogP of 5.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine is sourced from PubChem (CID 86658444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).